ethane;1-[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one

C28H39FN4O — CID 91332114

IUPACethane;1-[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one
SMILESCC.CC.Cc1cccc(CN(C)CCC(=O)N2CCc3[nH]cnc3C2c2cccc(F)c2)c1
InChIInChI=1S/C24H27FN4O.2C2H6/c1-17-5-3-6-18(13-17)15-28(2)11-10-22(30)29-12-9-21-23(27-16-26-21)24(29)19-7-4-8-20(25)14-19;2*1-2/h3-8,13-14,16,24H,9-12,15H2,1-2H3,(H,26,27);2*1-2H3
InChIKeyNQOVBWSMGHEINH-UHFFFAOYSA-N
MW466.65 g/mol
LogP5.91
Rot. Bonds6

About ethane;1-[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one

ethane;1-[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one (PubChem CID 91332114) has the molecular formula C28H39FN4O and a molecular weight of 466.65 g/mol. Its IUPAC name is ethane;1-[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one.

Molecular Properties

Compound Nameethane;1-[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one
PubChem CID91332114
Molecular FormulaC28H39FN4O
Molecular Weight466.65 g/mol
Exact Mass466.31
IUPAC Nameethane;1-[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one
SMILESCC.CC.Cc1cccc(CN(C)CCC(=O)N2CCc3[nH]cnc3C2c2cccc(F)c2)c1
InChIInChI=1S/C24H27FN4O.2C2H6/c1-17-5-3-6-18(13-17)15-28(2)11-10-22(30)29-12-9-21-23(27-16-26-21)24(29)19-7-4-8-20(25)14-19;2*1-2/h3-8,13-14,16,24H,9-12,15H2,1-2H3,(H,26,27);2*1-2H3
InChIKeyNQOVBWSMGHEINH-UHFFFAOYSA-N
XLogP5.91
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.65
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one?
The IUPAC name of ethane;1-[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one (CID 91332114) is ethane;1-[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one.
What is the SMILES notation for ethane;1-[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one?
The canonical SMILES for ethane;1-[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one is CC.CC.Cc1cccc(CN(C)CCC(=O)N2CCc3[nH]cnc3C2c2cccc(F)c2)c1.
What is the InChIKey of ethane;1-[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one?
The InChIKey is NQOVBWSMGHEINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O.2C2H6/c1-17-5-3-6-18(13-17)15-28(2)11-10-22(30)29-12-9-21-23(27-16-26-21)24(29)19-7-4-8-20(25)14-19;2*1-2/h3-8,13-14,16,24H,9-12,15H2,1-2H3,(H,26,27);2*1-2H3.
What are the key properties of ethane;1-[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one?
ethane;1-[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one has a molecular weight of 466.65 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-(3-fluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-[methyl-[(3-methylphenyl)methyl]amino]propan-1-one is sourced from PubChem (CID 91332114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).